(2H4)oxolane-2,5-dione

• ChemBase ID: 140644
• Molecular Formular: C4H4O3
• Molecular Mass: 100.07276
• Monoisotopic Mass: 100.01604399
• SMILES: C1C(=O)OC(=O)C1
• Canonical SMILES: O=C1CCC(=O)O1
• InChI: InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2
• InChIKey: RINCXYDBBGOEEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)oxolane-2,5-dione
• IUPAC Traditional name: (^2H₄)oxolane-2,5-dione
• Synonyms: Succinic anhydride-2,2,3,3-d4; 琥珀酸酐-2,2,3,3-d4

Database IDs

• CAS Number: 14341-86-7
• MDL Number: MFCD00064337
• PubChem SID: 162234885; 24857674
• PubChem CID: 12998367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.26431096
• LogD (pH = 7.4): -0.26431096
• Log P: -0.26431096
• Molar Refractivity: 20.3316 cm^3
• Polarizability: 8.355237 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120 °C(lit.)
• Boiling Point: 261 °C
• Mass Shift: M+4

Safety Information

• German water hazard class: 1
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 104.06 by atom % calculation
• Empirical Formula (Hill Notation): C4D4O3

DETAILS

Sigma Aldrich - 293741

Packaging
5 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.